Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38707
Common Name:	Quetiapine
Systematic Name:	2-[2-(4-{2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl}piperazin-1-yl)ethoxy]ethan-1-ol
RefMet Name:	Quetiapine
Synonyms:	[PubChem Synonyms]
Exact Mass:	383.1667 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C21H25N3O2S
InChIKey:	URKOMYMAXPYINW-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzothiazepines [C0000317]
ClassyFire subclass:	Dibenzothiazepines [C0000055]
ClassyFire direct parent:	Dibenzothiazepines [C0000055]
MoNA MS spectra:	View MS spectra
SMILES:	c1ccc2c(c1)C(=Nc1ccccc1S2)N1CCN(CC1)CCOCCO
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5002
CHEBI ID:	8707
HMDB ID:	HMDB0005021
KEGG ID:	C07397
Chemspider ID:	4827
EPA CompTox DB:	DTXCID903546
Plant Metabolite Hub(Pmhub):	MS000003457

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y